Viscutin 1



Compound IDCDAMM02988
Common nameViscutin 1
IUPAC name[2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] 4-hydroxybenzoate
Molecular formulaC27H26O11

Experimental data

Retention time4.44
Adduct[M+H]+
Actual mz527.156
Theoretical mz527.155
Error0.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9959

Identifiers and class information

Inchi keyTXPZFODNQVHXLF-SLBHPWMWNA-N
SmilesO=C(OC1C(OC2=CC(O)=CC=3OC(C4=CC=C(O)C(O)=C4)CCC23)OCC(O)C1O)C5=CC=C(O)C=C5
SuperclassPhenylpropanoids and polyketides
ClassFlavonoids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)2
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)10
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)526.496
    Computed dipole moment(dipole)4.447
    Total solvent accessible surface area (SASA)819.012
    Hydrophobic component of SASA (FOSA)179.922
    Hydrophilic component of SASA (FISA)305.15
    Pie component of the SASA (PISA)333.94
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1505.63
    Number of hydrogen bond donors (donorHB)6
    Number of hydrogen bond acceptors (accptHB)11.6
    Free energy of solvation of dipole (dip^2/V)0.0131361
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0346931
    Globularity descriptor (glob)0.775688
    Predicted polarizability in cubic angstroms (QPpolrz)50.87
    Predicted hexadecane/gas partition coefficient (QPlogPC16)18.233
    Predicted octanol/gas partition coefficient (QPlogPoct)32.869
    Predicted water/gas partition coefficient (QPlogPw)24.045
    Predicted octanol/water partition coefficient (QPlogPo/w)1.487
    Predicted aqueous solubility (QPlogS)-5.094
    Conformation-independent predicted aqueous solubility (CIQPlogS)-6.121
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.754
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)12.652
    Predicted brain/blood partition coefficient (QPlogBB)-3.42
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)4.396
    Predicted skin permeability, log Kp (QPlogKp)-5.007
    PM3 calculated ionization potential (IP(ev))8.843
    PM3 calculated electron affinity (EA(eV))0.387
    Number of likely metabolic reactions (#metab)8
    Prediction of binding to human serum albumin (QPlogKhsa)-0.143
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)16.505
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)185.869
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    Q12809KCNH2HERGT20251SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P05067APPBeta amyloid A4 proteinT87024SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    P13866SLC5A1Sodium/glucose cotransporter 1T54771SwissTargetPrediction
    P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SwissTargetPrediction
    P23280CA6Carbonic anhydrase VIT06569SwissTargetPrediction
    P22748CA4Carbonic anhydrase IVT53378SwissTargetPrediction
    Q5T7T8COX1Prostaglandin G/H synthase 1T60529SwissTargetPrediction
    P18405SRD5A1Steroid 5-alpha-reductase 1T70309SwissTargetPrediction
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
    P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
    Q14534SQLESqualene monooxygenase (by homology)T93344SwissTargetPrediction
    P08183ABCB1P-glycoprotein 1T25258SwissTargetPrediction
    P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
    O14746TERTTelomerase reverse transcriptaseT86052SwissTargetPrediction
    P08581METHepatocyte growth factor receptorT40474SwissTargetPrediction
    P20151KLK2Kallikrein 2T01908SEA
    P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction and SEA
    P55263ADKAdenosine kinaseT91661SwissTargetPrediction
    Q9NY91SLC5A4Low affinity sodium-glucose cotransporterT22583SwissTargetPrediction
    P31639SLC5A2Sodium/glucose cotransporter 2T30085SwissTargetPrediction
    P50281MMP14Matrix metalloproteinase 14T65019SwissTargetPrediction
    P49763PGFPlacenta growth factorT70792SwissTargetPrediction and SEA
    Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SwissTargetPrediction
    P14679TYRTyrosinaseT97035SEA
    P52209PGD6-phosphogluconate dehydrogenaseT76497SwissTargetPrediction and SEA
    P22083FUT4Fucosyltransferase 4T51146SwissTargetPrediction
    P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SwissTargetPrediction
    Q16678CYP1B1Cytochrome P450 1B1T92521SEA
    P10636MAPTMicrotubule-associated protein tauT45593SwissTargetPrediction
    P16152CBR1Carbonyl reductase [NADPH] 1T70518SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T87024DI0025Alzheimer disease[ICD-11: 8A20]P05067APP
    T87024DI0122Diagnostic imaging[ICD-11: N.A.]P05067APP
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T54771DI0120Diabetes mellitus[ICD-11: 5A10]P13866SLC5A1
    T54771DI0175Heart failure[ICD-11: BD10-BD1Z]P13866SLC5A1
    T54771DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P13866SLC5A1
    T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
    T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
    T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
    T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
    T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
    T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
    T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
    T60529DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]Q5T7T8COX1
    T60529DI0145Female pelvic pain[ICD-11: GA34]Q5T7T8COX1
    T60529DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q5T7T8COX1
    T60529DI0207Indeterminate colitis[ICD-11: DD72]Q5T7T8COX1
    T60529DI0306Nutritional deficiency[ICD-11: 5B50-5B71]Q5T7T8COX1
    T60529DI0320Osteoarthritis[ICD-11: FA00-FA05]Q5T7T8COX1
    T60529DI0324Pain[ICD-11: MG30-MG3Z]Q5T7T8COX1
    T60529DI0339Postoperative inflammation[ICD-11: 1A00-CA43]Q5T7T8COX1
    T60529DI0366Rheumatoid arthritis[ICD-11: FA20]Q5T7T8COX1
    T60529DI0372Seborrhoeic dermatitis[ICD-11: EA81]Q5T7T8COX1
    T60529DI0416Tuberculosis[ICD-11: 1B10-1B12]Q5T7T8COX1
    T60529DI0419Ulcerative colitis[ICD-11: DD71]Q5T7T8COX1
    T70309DI0347Prostate disease[ICD-11: GA91]P18405SRD5A1
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
    T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
    T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
    T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
    T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
    T86052DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]O14746TERT
    T86052DI0284Myelodysplastic syndrome[ICD-11: 2A37]O14746TERT
    T86052DI0326Pancreatic cancer[ICD-11: 2C10]O14746TERT
    T40474DI0238Lung cancer[ICD-11: 2C25]P08581MET
    T40474DI0303Non-small-cell lung cancer[ICD-11: 2C25]P08581MET
    T40474DI0407Thyroid cancer[ICD-11: 2D10]P08581MET
    T01908DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]P20151KLK2
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
    T22583DI0009Acute diabete complication[ICD-11: 5A2Y]Q9NY91SLC5A4
    T22583DI0417Type 2 diabetes mellitus[ICD-11: 5A11]Q9NY91SLC5A4
    T30085DI0120Diabetes mellitus[ICD-11: 5A10]P31639SLC5A2
    T30085DI0175Heart failure[ICD-11: BD10-BD1Z]P31639SLC5A2
    T30085DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P31639SLC5A2
    T65019DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P50281MMP14
    T70792DI0095Colorectal cancer[ICD-11: 2B91]P49763PGF
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T76497DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P52209PGD
    T51146DI0441Appendicitis[ICD-11: DB10]P22083FUT4
    T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
    T45593DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10636MAPT
    T45593DI0025Alzheimer disease[ICD-11: 8A20]P10636MAPT
    T45593DI0265Mild neurocognitive disorder[ICD-11: 6D71]P10636MAPT
    T70518DI0037Asthma[ICD-11: CA23]P16152CBR1

    Copyright © 2025